cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate

C41H51Cl2N3O7 — CID 59323557

About cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate

cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 59323557) has the molecular formula C41H51Cl2N3O7 and a molecular weight of 768.78 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate
• PubChem CID: 59323557
• Molecular Formula: C41H51Cl2N3O7
• Molecular Weight: 768.78 g/mol
• Exact Mass: 767.31
• IUPAC Name: cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@H]1C[C@@H]1COc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
• InChI: InChI=1S/C41H51Cl2N3O7/c1-4-50-41(48)34-21-30(34)25-53-32-19-27(6-5-13-49-3)18-28(20-32)24-46(31-8-9-31)40(47)35-23-44-12-11-33(35)29-7-10-38(45-22-29)51-14-15-52-39-36(42)16-26(2)17-37(39)43/h7,10,16-20,22,30-31,33-35,44H,4-6,8-9,11-15,21,23-25H2,1-3H3/t30-,33-,34+,35+/m1/s1
• InChIKey: MFHHZOSILWYZGQ-NLEYREEISA-N
• XLogP: 7.20
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.78
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate?

The IUPAC name of cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate (CID 59323557) is cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1COc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1.

What is the InChIKey of cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate?

The InChIKey is MFHHZOSILWYZGQ-NLEYREEISA-N. The full InChI is InChI=1S/C41H51Cl2N3O7/c1-4-50-41(48)34-21-30(34)25-53-32-19-27(6-5-13-49-3)18-28(20-32)24-46(31-8-9-31)40(47)35-23-44-12-11-33(35)29-7-10-38(45-22-29)51-14-15-52-39-36(42)16-26(2)17-37(39)43/h7,10,16-20,22,30-31,33-35,44H,4-6,8-9,11-15,21,23-25H2,1-3H3/t30-,33-,34+,35+/m1/s1.

What are the key properties of cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate?

cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 768.78 g/mol, XLogP of 7.20, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59323557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).